スーパーコンピュータを用いたナトリウム電池材料の設計で低コスト長寿命化に前進(Cheaper, Longer-Lasting Batteries Are Closer Thanks to a Pinch of Sodium and a Supercomputer)

2026-04-21 カリフォルニア大学サンディエゴ校(UCSD)

カリフォルニア大学サンディエゴ校の研究チームは、スーパーコンピュータ「Expanse」を用いて次世代ナトリウムイオン電池材料の挙動を詳細に解析した。リチウムに代わる低コスト資源として注目されるナトリウム電池の性能向上を目指し、原子レベルでのイオン移動や構造変化をシミュレーションした結果、電極材料中でのナトリウムの拡散特性や安定性に関する新たな知見を得た。これにより、エネルギー密度や寿命の改善につながる材料設計の指針が示された。計算科学と材料研究を融合した本研究は、持続可能なエネルギー貯蔵技術の実用化を加速する可能性がある。

スーパーコンピュータを用いたナトリウム電池材料の設計で低コスト長寿命化に前進(Cheaper, Longer-Lasting Batteries Are Closer Thanks to a Pinch of Sodium and a Supercomputer)
X-ray map showing how sodium, nickel, manganese, titanium and oxygen are spread throughout the new battery material proposed in the UC San Diego study that utilized SDSC’s Expanse. Credit: Advanced Energy Materials

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酸素レドックス活性化と優れた構造安定性を実現するLi/Ti二重ドーピングによるNaリッチP2型層状酸化物の設計 Engineering Na-Rich P2-Type Layered Oxides Through Li/Ti Dual Doping for Oxygen Redox Activation and Superior Structural Stability

Rishika Jakhar, Shrestha Ghosh, Adesh Rohan Mishra, Shristi Pradhan, Debalina Sarkar, Yuanlong Bill Zheng, Zengqing Zhuo, Tianyi Li, Lu Ma, Minghao Zhang, …
Advanced Energy Materials  Published: 06 February 2026
DOI:https://doi.org/10.1002/aenm.202506119

ABSTRACT

Sodium layered oxides NaxMO2 (x ≤ 1 and M = transition metal ions) have gained significant interest as sodium-ion battery (NIB) cathodes owing to their high operating voltages and potential for higher energy density compared with polyanion and Prussian blue–type cathodes. However, their practical applications are often hindered by the irreversible structural transitions leading to capacity fading during cycling. The nature and substitution of transition metal ions define the material properties and electrochemical performance. In this study, through comprehensive electrochemical characterization combined with multi-scale structural and spectroscopical analyses, we demonstrate the synergistic impacts of Lithium and Titanium doping, which not only increases overall capacity by boosting cation and anion cooperative redox contributions but also improves the rate capability and cycling stability. Specifically, Li+ doping enhances the available sodium inventory for extraction, while Ti4+ disrupts Na+/vacancy ordering at lower voltages (< 4 V) and mitigates the detrimental P2→OP4/O2 phase transition during cycling. The combined effect of Lithium and Titanium doping promotes more charge localization on Oxygen, which activates reversible lattice oxygen redox reactions at elevated voltages, contributing additional capacity beyond conventional cationic redox. This work provides crucial insights into the design of high-performance, high-capacity P2-type layered cathode materials for sodium-ion batteries.

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